MMsINC Database Search


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MMsINC code: MMs00255911

Type: Neutral
Formula: C₈H₁₆N₂O₄

SMILES:

OC(CNC(=O)C(=O)NCC(O)C)C

InChI:

InChI=1/C8H16N2O4/c1-5(11)3-9-7(13)8(14)10-4-6(2)12/h5-6,11-12H,3-4H2,1-2H3,(H,9,13)(H,10,14)/t5-,6+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.5751 kcal/mol

Physical Properties
Molecular Weight: 204.226 g/mol	logS: -0.18502	SlogP: -2.0196	Reactive groups: 0

Topological Properties
Globularity: 0.0238695	Sterimol/B1: 2.56582	Sterimol/B2: 2.86352	Sterimol/B3: 2.90648
Sterimol/B4: 3.80161	Sterimol/L: 15.7886

Surface and Volume Properties
Accessible surface: 447.542	Positive charged surface: 318.921	Negative charged surface: 128.621	Volume: 195.75
Hydrophobic surface: 211.448	Hydrophilic surface: 236.094

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 2

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.